tert-butyl N-[(5S)-6-[[(2S)-4-[2-(benzenesulfonamido)ethylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-5-[[2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanoyl]amino]-6-oxohexyl]carbamate

C52H72N6O10S — CID 54537942

IUPACtert-butyl N-[(5S)-6-[[(2S)-4-[2-(benzenesulfonamido)ethylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-5-[[2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanoyl]amino]-6-oxohexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)C(CCCCCCCCN1C(=O)c2ccccc2C1=O)C1CCCC1)C(=O)N[C@@H](Cc1ccccc1)C(O)C(=O)NCCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C52H72N6O10S/c1-52(2,3)68-51(65)54-32-20-19-31-43(47(61)57-44(36-37-22-10-8-11-23-37)45(59)48(62)53-33-34-55-69(66,67)39-26-12-9-13-27-39)56-46(60)40(38-24-15-16-25-38)28-14-6-4-5-7-21-35-58-49(63)41-29-17-18-30-42(41)50(58)64/h8-13,17-18,22-23,26-27,29-30,38,40,43-45,55,59H,4-7,14-16,19-21,24-25,28,31-36H2,1-3H3,(H,53,62)(H,54,65)(H,56,60)(H,57,61)/t40?,43-,44-,45?/m0/s1
InChIKeyZBCMIJPWWUGPFN-YWQFXZEMSA-N
MW973.25 g/mol
LogP6.18
Rot. Bonds28

About tert-butyl N-[(5S)-6-[[(2S)-4-[2-(benzenesulfonamido)ethylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-5-[[2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanoyl]amino]-6-oxohexyl]carbamate

tert-butyl N-[(5S)-6-[[(2S)-4-[2-(benzenesulfonamido)ethylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-5-[[2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanoyl]amino]-6-oxohexyl]carbamate (PubChem CID 54537942) has the molecular formula C52H72N6O10S and a molecular weight of 973.25 g/mol. Its IUPAC name is tert-butyl N-[(5S)-6-[[(2S)-4-[2-(benzenesulfonamido)ethylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-5-[[2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanoyl]amino]-6-oxohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5S)-6-[[(2S)-4-[2-(benzenesulfonamido)ethylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-5-[[2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanoyl]amino]-6-oxohexyl]carbamate
PubChem CID54537942
Molecular FormulaC52H72N6O10S
Molecular Weight973.25 g/mol
Exact Mass972.50
IUPAC Nametert-butyl N-[(5S)-6-[[(2S)-4-[2-(benzenesulfonamido)ethylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-5-[[2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanoyl]amino]-6-oxohexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)C(CCCCCCCCN1C(=O)c2ccccc2C1=O)C1CCCC1)C(=O)N[C@@H](Cc1ccccc1)C(O)C(=O)NCCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C52H72N6O10S/c1-52(2,3)68-51(65)54-32-20-19-31-43(47(61)57-44(36-37-22-10-8-11-23-37)45(59)48(62)53-33-34-55-69(66,67)39-26-12-9-13-27-39)56-46(60)40(38-24-15-16-25-38)28-14-6-4-5-7-21-35-58-49(63)41-29-17-18-30-42(41)50(58)64/h8-13,17-18,22-23,26-27,29-30,38,40,43-45,55,59H,4-7,14-16,19-21,24-25,28,31-36H2,1-3H3,(H,53,62)(H,54,65)(H,56,60)(H,57,61)/t40?,43-,44-,45?/m0/s1
InChIKeyZBCMIJPWWUGPFN-YWQFXZEMSA-N
XLogP6.18
TPSA229.41 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500973.25
LogP ≤ 56.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze tert-butyl N-[(5S)-6-[[(2S)-4-[2-(benzenesulfonamido)ethylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-5-[[2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanoyl]amino]-6-oxohexyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-6-[[(2S)-4-[2-(benzenesulfonamido)ethylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-5-[[2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanoyl]amino]-6-oxohexyl]carbamate?
The IUPAC name of tert-butyl N-[(5S)-6-[[(2S)-4-[2-(benzenesulfonamido)ethylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-5-[[2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanoyl]amino]-6-oxohexyl]carbamate (CID 54537942) is tert-butyl N-[(5S)-6-[[(2S)-4-[2-(benzenesulfonamido)ethylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-5-[[2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanoyl]amino]-6-oxohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5S)-6-[[(2S)-4-[2-(benzenesulfonamido)ethylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-5-[[2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanoyl]amino]-6-oxohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(5S)-6-[[(2S)-4-[2-(benzenesulfonamido)ethylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-5-[[2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanoyl]amino]-6-oxohexyl]carbamate is CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)C(CCCCCCCCN1C(=O)c2ccccc2C1=O)C1CCCC1)C(=O)N[C@@H](Cc1ccccc1)C(O)C(=O)NCCNS(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[(5S)-6-[[(2S)-4-[2-(benzenesulfonamido)ethylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-5-[[2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanoyl]amino]-6-oxohexyl]carbamate?
The InChIKey is ZBCMIJPWWUGPFN-YWQFXZEMSA-N. The full InChI is InChI=1S/C52H72N6O10S/c1-52(2,3)68-51(65)54-32-20-19-31-43(47(61)57-44(36-37-22-10-8-11-23-37)45(59)48(62)53-33-34-55-69(66,67)39-26-12-9-13-27-39)56-46(60)40(38-24-15-16-25-38)28-14-6-4-5-7-21-35-58-49(63)41-29-17-18-30-42(41)50(58)64/h8-13,17-18,22-23,26-27,29-30,38,40,43-45,55,59H,4-7,14-16,19-21,24-25,28,31-36H2,1-3H3,(H,53,62)(H,54,65)(H,56,60)(H,57,61)/t40?,43-,44-,45?/m0/s1.
What are the key properties of tert-butyl N-[(5S)-6-[[(2S)-4-[2-(benzenesulfonamido)ethylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-5-[[2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanoyl]amino]-6-oxohexyl]carbamate?
tert-butyl N-[(5S)-6-[[(2S)-4-[2-(benzenesulfonamido)ethylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-5-[[2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanoyl]amino]-6-oxohexyl]carbamate has a molecular weight of 973.25 g/mol, XLogP of 6.18, 28 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S)-6-[[(2S)-4-[2-(benzenesulfonamido)ethylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-5-[[2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanoyl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 54537942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).